GENERAL INFO

Title: 000028599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.519534408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 0.2018 0.0846 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7332 -100.8176 -123.1975 -0.9718 -0.2302 0.5588

JOB |

Energies

Energy Value Units
SCF Done: -769.519524952 Eh
Zero-point correction 0.272455 Eh
Thermal correction to Energy 0.286071 Eh
Thermal correction to Enthalpy 0.287015 Eh
Thermal correction to Gibbs Free Energy 0.232844 Eh
Sum of electronic and zero-point Energies -769.247070 Eh
Sum of electronic and thermal Energies -769.233454 Eh
Sum of electronic and thermal Enthalpies -769.232510 Eh
Sum of electronic and thermal Free Energies -769.286681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0616 0.1992 0.0824 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8870 -100.8203 -123.2048 -0.9342 -0.1950 0.4013

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